8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one

C22H24BrClN8O3 — CID 143600149

IUPAC8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
SMILES[H]/N=C(\CCCc1nc(-c2ccc(O)cc2Cl)no1)n1c(=O)c2[nH]c(Br)nc2n(CCCCC)/c1=N\[H]
InChIInChI=1S/C22H24BrClN8O3/c1-2-3-4-10-31-19-17(28-21(23)29-19)20(34)32(22(31)26)15(25)6-5-7-16-27-18(30-35-16)13-9-8-12(33)11-14(13)24/h8-9,11,25-26,33H,2-7,10H2,1H3,(H,28,29)/b25-15+,26-22+
InChIKeyCYSPGAUAUBFGPG-DEAJYORDSA-N
MW563.84 g/mol
LogP4.22
Rot. Bonds9

About 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one

8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one (PubChem CID 143600149) has the molecular formula C22H24BrClN8O3 and a molecular weight of 563.84 g/mol. Its IUPAC name is 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one.

Molecular Properties

Compound Name8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
PubChem CID143600149
Molecular FormulaC22H24BrClN8O3
Molecular Weight563.84 g/mol
Exact Mass562.08
IUPAC Name8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
SMILES[H]/N=C(\CCCc1nc(-c2ccc(O)cc2Cl)no1)n1c(=O)c2[nH]c(Br)nc2n(CCCCC)/c1=N\[H]
InChIInChI=1S/C22H24BrClN8O3/c1-2-3-4-10-31-19-17(28-21(23)29-19)20(34)32(22(31)26)15(25)6-5-7-16-27-18(30-35-16)13-9-8-12(33)11-14(13)24/h8-9,11,25-26,33H,2-7,10H2,1H3,(H,28,29)/b25-15+,26-22+
InChIKeyCYSPGAUAUBFGPG-DEAJYORDSA-N
XLogP4.22
TPSA162.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.84
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
CID 143600119
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 59395482
7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25060445
7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
CID 66725854
8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59395525
2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione
CID 19326552
3-butyl-8-chloro-1-[3-[3-[(2,3-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395700
8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 66812565
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
N-(3-chloro-4-methylphenyl)-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50748237
3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395785

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
The IUPAC name of 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one (CID 143600149) is 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one.
What is the SMILES notation for 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
The canonical SMILES for 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one is [H]/N=C(\CCCc1nc(-c2ccc(O)cc2Cl)no1)n1c(=O)c2[nH]c(Br)nc2n(CCCCC)/c1=N\[H].
What is the InChIKey of 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
The InChIKey is CYSPGAUAUBFGPG-DEAJYORDSA-N. The full InChI is InChI=1S/C22H24BrClN8O3/c1-2-3-4-10-31-19-17(28-21(23)29-19)20(34)32(22(31)26)15(25)6-5-7-16-27-18(30-35-16)13-9-8-12(33)11-14(13)24/h8-9,11,25-26,33H,2-7,10H2,1H3,(H,28,29)/b25-15+,26-22+.
What are the key properties of 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one has a molecular weight of 563.84 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]butanimidoyl]-2-imino-3-pentyl-7H-purin-6-one is sourced from PubChem (CID 143600149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).